Molecule

ID:77516

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c13-7-8-5-10-9(11-6-8)12-3-1-2-4-12/h5-6,13H,1-4,7H2
InChIKey
SJXXWSAQNABDEB-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(nc1)N1CCCC1
Isomeric Smiles
N1(c2ncc(cn2)CO)CCCC1
Calculated Properties
JChem
Acid pKa
14.533782
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.47425508
LogD (pH = 7.4)
0.47500345
Log P
0.47501305
Molar Refractivity
51.4538
Polarizability
18.783014
Polar Surface Area
49.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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